Difference between revisions of "SPARTA+"

Latest revision as of 13:55, 6 June 2022

Description

SPARTA+ employs a well-trained neural network algorithm to make rapid chemical shift prediction on the basis of known structure. The trained neural network yields rapid and accurate chemical shift prediction for backbone and 13CB atoms.

Required Modules

modules documentation

Serial

sparta+

System Variables

SPARTAP_DIR
SPARTA_DIR
HPC_SPARTAP_DIR - installation directory
HPC_SPARTAP_BIN - binary executable directory

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 __NOTOC__
 __NOEDITSECTION__
-[[Category:Software]][[Category:Graphics]]
+[[Category:Software]][[Category:Chemistry]]
 {|<!--Main settings - REQUIRED-->
 |{{#vardefine:app|SPARTA+}}
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 |{{#vardefine:exe|1}} <!--Present manual instructions for running the software -->
 |{{#vardefine:conf|}} <!--Enable config wiki page link - {{#vardefine:conf|1}} = ON/conf|}} = OFF-->
-|{{#vardefine:pbs|1}} <!--Enable PBS script wiki page link-->
+|{{#vardefine:pbs|}} <!--Enable PBS script wiki page link-->
 |{{#vardefine:policy|}} <!--Enable policy section -->
 |{{#vardefine:testing|}} <!--Enable performance testing/profiling section -->
 |{{#vardefine:faq|}} <!--Enable FAQ section -->
-|{{#vardefine:citation|1}} <!--Enable Reference/Citation section -->
+|{{#vardefine:citation|}} <!--Enable Reference/Citation section -->
 |}
 <!-- ########  Template Body ######## -->
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 ==System Variables==
-* HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory
+* SPARTAP_DIR
+* SPARTA_DIR
+* HPC_SPARTAP_DIR - installation directory
+* HPC_SPARTAP_BIN - binary executable directory
 {{#if: {{#var: conf}}|==Configuration==